(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol

C23H25FN10OS — CID 118031396

About (2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol

(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol (PubChem CID 118031396) has the molecular formula C23H25FN10OS and a molecular weight of 508.59 g/mol. Its IUPAC name is (2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol
• PubChem CID: 118031396
• Molecular Formula: C23H25FN10OS
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.19
• IUPAC Name: (2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol
• SMILES: C[C@H](O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cn1
• InChI: InChI=1S/C23H25FN10OS/c1-16(35)13-34-14-18(10-29-34)30-21-27-15-28-23(31-21)33-8-6-32(7-9-33)22-25-11-20(12-26-22)36-19-4-2-17(24)3-5-19/h2-5,10-12,14-16,35H,6-9,13H2,1H3,(H,27,28,30,31)/t16-/m0/s1
• InChIKey: QUPKVDLAXIVEFZ-INIZCTEOSA-N
• XLogP: 2.60
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol (CID 118031396) is (2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol is C[C@H](O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cn1.

What is the InChIKey of (2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol?

The InChIKey is QUPKVDLAXIVEFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25FN10OS/c1-16(35)13-34-14-18(10-29-34)30-21-27-15-28-23(31-21)33-8-6-32(7-9-33)22-25-11-20(12-26-22)36-19-4-2-17(24)3-5-19/h2-5,10-12,14-16,35H,6-9,13H2,1H3,(H,27,28,30,31)/t16-/m0/s1.

What are the key properties of (2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol?

(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol has a molecular weight of 508.59 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 118031396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).